sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C38H43F2N2NaO6S — CID 160717094

About sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 160717094) has the molecular formula C38H43F2N2NaO6S and a molecular weight of 716.82 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 160717094
• Molecular Formula: C38H43F2N2NaO6S
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.27
• IUPAC Name: sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C38H44F2N2O6S.Na/c1-25(2)36-38(49(47,48)41-19-16-27(17-20-41)22-26-6-4-3-5-7-26)35(28-8-12-30(39)13-9-28)37(29-10-14-31(40)15-11-29)42(36)21-18-32(43)23-33(44)24-34(45)46;/h3-15,25,27,32-33,43-44H,16-24H2,1-2H3,(H,45,46);/q;+1/p-1/t32-,33-;/m1./s1
• InChIKey: FWXGPRIOHNLBJT-ZNBLAKOKSA-M
• XLogP: 2.51
• TPSA: 122.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 160717094) is sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].

What is the InChIKey of sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is FWXGPRIOHNLBJT-ZNBLAKOKSA-M. The full InChI is InChI=1S/C38H44F2N2O6S.Na/c1-25(2)36-38(49(47,48)41-19-16-27(17-20-41)22-26-6-4-3-5-7-26)35(28-8-12-30(39)13-9-28)37(29-10-14-31(40)15-11-29)42(36)21-18-32(43)23-33(44)24-34(45)46;/h3-15,25,27,32-33,43-44H,16-24H2,1-2H3,(H,45,46);/q;+1/p-1/t32-,33-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 716.82 g/mol, XLogP of 2.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[4-(4-benzylpiperidin-1-yl)sulfonyl-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 160717094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).